Information card for entry 4302070

Structure parameters

• Chemical name: mu(OAc)4 Cu2 {3-[(pyrazol-1-yl)methyl]benzamide}2
• Formula: C30 H34 Cu2 N6 O10
• Calculated formula: C30 H34 Cu2 N6 O10
• SMILES: c1ccn(Cc2cc(ccc2)C(=O)N)[n]1[Cu]1234[O]=C(C)O[Cu]2([n]2cccn2Cc2cc(ccc2)C(=O)N)([O]=C(C)O3)(OC(C)=[O]4)[O]=C(O1)C
• Title of publication: Establishing Amide...Amide Reliability and Synthon Transferability in the Supramolecular Assembly of Metal-Containing One-Dimensional Architectures
• Authors of publication: Christer B. Aakeröy; Benjamin M. T. Scott; Michelle M. Smith; Joaquin F. Urbina; John Desper
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4052 - 4061
• a: 8.0173 ± 0.0004 Å
• b: 10.1615 ± 0.0005 Å
• c: 11.4846 ± 0.0006 Å
• α: 110.164 ± 0.001°
• β: 109.125 ± 0.001°
• γ: 90.504 ± 0.001°
• Cell volume: 821.95 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No